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ENAMINE-ZINC01942926

 MMsINC code: MMs01246381
Type: Neutral
Formula: C17H14ClNO4S
SMILES:   Clc1ccc(S(=O)(=O)\C(=C\c2cccc(OC)c2OC)\C#N)cc1
InChI:   InChI=1/C17H14ClNO4S/c1-22-16-5-3-4-12(17(16)23-2)10-15(11-19)24(20,21)14-8-6-13(18)7-9-14/h3-10H,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.821 g/mol  logS: -5.07726  SlogP: 3.69558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827815  Sterimol/B1: 3.70955  Sterimol/B2: 4.0133  Sterimol/B3: 5.14748
  Sterimol/B4: 5.49259  Sterimol/L: 16.4149 
 
 Surface and Volume Properties
  Accessible surface: 575.517  Positive charged surface: 300.079  Negative charged surface: 275.437  Volume: 315.625
  Hydrophobic surface: 459.909  Hydrophilic surface: 115.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.